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Elatoside F

CAT: 0926-UFA11818-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-UFA11818-01Size:10 mg
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CAS Number
144118-18-3
Smiles
CC1 (CCC2 (CCC3 (C (=CCC4C3 (CCC5C4 (CCC (C5 (C) C) OC6C (C (C (CO6) O) OC7C (C (C (C (O7) CO) O) O) O) OC8C (C (C (CO8) O) O) O) C) C) C2C1) C) C (=O) OC9C (C (C (C (O9) CO) O) O) O) C
Molecular Formula
C52H84O21
Molecular Weight
1,045.2 g/mol
Controlled
No

Chemical Information

tarasaponin VII

MLIQJRVPWRKGIO-BPJZXJLTSA-N has been reported in Aralia decaisneana, Aralia elata, and Aralia chinensis with data available.

CAS Number144118-18-3
PubChem CID9920353
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular FormulaC52H84O21
Molecular Weight1045.2
XLogP1
Topological Polar Surface Area334
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count21
Rotatable Bond Count11
Heavy Atom Count73
Formal Charge0
Complexity2010
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O
InChI
InChI=1S/C52H84O21/c1-47(2)14-16-52(46(65)73-44-39(64)36(61)34(59)28(20-54)69-44)17-15-50(6)23(24(52)18-47)8-9-30-49(5)12-11-31(48(3,4)29(49)10-13-51(30,50)7)70-45-41(72-42-37(62)32(57)25(55)21-66-42)40(26(56)22-67-45)71-43-38(63)35(60)33(58)27(19-53)68-43/h8,24-45,53-64H,9-22H2,1-7H3/t24-,25+,26-,27+,28+,29-,30+,31-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41+,42-,43-,44-,45-,49-,50+,51+,52-/m0/s1
InChIKey
MLIQJRVPWRKGIO-BPJZXJLTSA-N
Chemical Structure
2D Structure
2D structure of tarasaponin VII
CAS: 144118-18-3
CID: 9920353
Formula: C52H84O21
MW: 1045.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1045.2
XLogP31
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count21
Rotatable Bond Count11
Exact Mass1044.55050968
Monoisotopic Mass1044.55050968
Topological Polar Surface Area334 Ų
Heavy Atom Count73
Formal Charge0
Complexity2010
Isotope Atom Count0
Defined Atom Stereocenter Count26
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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